6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C31H27Cl2F2NO2 — CID 170189972

About 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170189972) has the molecular formula C31H27Cl2F2NO2 and a molecular weight of 554.46 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 170189972
• Molecular Formula: C31H27Cl2F2NO2
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.14
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CN(C[C@H](F)CF)C2)cc1
• InChI: InChI=1S/C31H27Cl2F2NO2/c32-24-9-11-27(29(33)14-24)28-3-1-2-22-13-23(31(37)38)8-10-26(22)30(28)21-6-4-19(5-7-21)12-20-16-36(17-20)18-25(35)15-34/h4-14,25H,1-3,15-18H2,(H,37,38)/t25-/m1/s1
• InChIKey: XCJCMHPIAJWAQQ-RUZDIDTESA-N
• XLogP: 7.99
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170189972) is 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CN(C[C@H](F)CF)C2)cc1.

What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is XCJCMHPIAJWAQQ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H27Cl2F2NO2/c32-24-9-11-27(29(33)14-24)28-3-1-2-22-13-23(31(37)38)8-10-26(22)30(28)21-6-4-19(5-7-21)12-20-16-36(17-20)18-25(35)15-34/h4-14,25H,1-3,15-18H2,(H,37,38)/t25-/m1/s1.

What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 554.46 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[[1-[(2S)-2,3-difluoropropyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170189972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).